Pradeep Kota wrote:
Dear users,
I'm trying to minimize the energy of a protein in vacuum. I have
restrained the backbone with posre.itp generated using genpr. when i try
to minimize the energy of this protein using single precision grompp
followed by an mdrun, it does not converge even after 600 steps and
returns saying that it could not get to the requested minimum energy,
and suggested that i use double precision for the same. so, i compiled
gromacs with double precision and tried the same and i get the
following. Could you help me solve this?
Try a visual inspection of your structure before and after the
single-precision minimization and look for sources of problems. You
don't actually need convergence of minimization before an equilibration
mdrun is a reasonable thing to try. Double precision minimization is
only something you care about before (say) a normal-mode analysis.
Mark
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